Ligand profile

CHEMBL2047302

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1361 — beta-hexosaminidase

Via homolog UniProt Q9HZK0 Formula C₈H₁₇ClN₂O₄
pchembl 6.52 ~302.0 nM
Mol. weight 240.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2047302
UniProt (similar protein)
Q9HZK0
pchembl
6.520 (~302.0 nM)
Target protein
VK055_1361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.69 Da
LogP (Crippen) -2.40
H-bond donors 5
H-bond acceptors 5
TPSA 101.82 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.88
Formula C₈H₁₇ClN₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 101.8
  • −1 ≤ LogP ≤ 5 -2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.7
  • LogP ≤ 5 -2.40
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 101.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChI 
InChI=1S/C8H16N2O4.ClH/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13;/h5-9,11,13-14H,2-3H2,1H3,(H,10,12);1H/t5-,6+,7+,8+;/m0./s1
InChIKey 
PXYTXXMWBPXVRV-ANJNCBFHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00933

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1361.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)